Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28524
Common Name:	Momilactone A
Systematic Name:	6beta,18-epoxy-9beta-pimara-7,15-diene-3,18-dione
RefMet Name:	Momilactone A
Synonyms:	3-oxo-9beta-pimara-7,15-dien-19,6beta-olide; Momilacton A [PubChem Synonyms]
Exact Mass:	314.1882 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C20H26O3
InChIKey:	MPHXYQVSOFGNEN-JGHPTVLTSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C20 isoprenoids (diterpenes) [PR0104]
LIPID MAPS level4class:	Pimarane diterpenoids [LMPR010408]
SMILES:	C=C[C@]1(C)CC[C@@H]2C(=C[C@@H]3[C@@H]4[C@]2(C)CCC(=O)[C@]4(C)C(=O)O3)C1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	162644
LIPID MAPS ID:	LMPR0104080002
CHEBI ID:	49191
HMDB ID:	HMDB0036748
KEGG ID:	C18015
MetaCyc ID:	CPD-7092
Plant Metabolite Hub(Pmhub):	MS000026288

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	320.93 Å3 molecule-1
Toplogical Polar Sufrace Area:	45.44 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	3
logP:	4.12
Molar Refractivity:	88.07
Fraction sp3 Carbons:	0.70
sp3 Carbons:	14

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y